C170H175Ir3N18O2-15 — CID 160590330
4-[6-[4-[3-[4-[3-(3H-dibenzofuran-3-id-4-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]-2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole;tris(iridium);2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-[5-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]pentyl]imidazole (PubChem CID 160590330) has the molecular formula C170H175Ir3N18O2-15 and a molecular weight of 3079.04 g/mol. Its IUPAC name is 4-[6-[4-[3-[4-[3-(3H-dibenzofuran-3-id-4-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]-2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole;tris(iridium);2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-[5-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]pentyl]imidazole.
| Compound Name | 4-[6-[4-[3-[4-[3-(3H-dibenzofuran-3-id-4-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]-2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole;tris(iridium);2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-[5-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]pentyl]imidazole |
|---|---|
| PubChem CID | 160590330 |
| Molecular Formula | C170H175Ir3N18O2-15 |
| Molecular Weight | 3079.04 g/mol |
| Exact Mass | 3079.31 |
| IUPAC Name | 4-[6-[4-[3-[4-[3-(3H-dibenzofuran-3-id-4-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]-2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole;tris(iridium);2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-[5-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]pentyl]imidazole |
| SMILES | CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1cc(CCCCCCc2c[c-]c(N3C=CN(CCCCN4C=CN(c5[c-]ccc6c5oc5ccccc56)[CH-]4)[CH-]3)cc2)nc1-c1[c-]cccc1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1cc(CCCCCc2c[c-]c(N3C=CN(CCCCN4C=CN(c5[c-]cccc5)[CH-]4)[CH-]3)cc2)nc1-c1[c-]cccc1.CC(C)c1cc2c(oc3ccccc32)c(C(C)C)c1-n1cc(CCCCCCc2c[c-]c(N3C=CN(CCCCN4C=CN(c5[c-]cccc5)[CH-]4)[CH-]3)cc2)nc1-c1[c-]cccc1.[Ir].[Ir].[Ir] |
| InChI | InChI=1S/C61H61N6O.C55H57N6O.C54H57N6.3Ir/c1-45(2)55-40-50(48-21-10-7-11-22-48)41-56(46(3)4)59(55)67-42-51(62-61(67)49-23-12-8-13-24-49)25-14-6-5-9-20-47-30-32-52(33-31-47)65-38-36-63(43-65)34-17-18-35-64-37-39-66(44-64)57-28-19-27-54-53-26-15-16-29-58(53)68-60(54)57;1-41(2)49-37-50-48-25-15-16-26-51(48)62-54(50)52(42(3)4)53(49)61-38-45(56-55(61)44-20-10-7-11-21-44)22-12-6-5-9-19-43-27-29-47(30-28-43)60-36-34-58(40-60)32-18-17-31-57-33-35-59(39-57)46-23-13-8-14-24-46;1-42(2)51-37-47(45-20-10-6-11-21-45)38-52(43(3)4)53(51)60-39-48(55-54(60)46-22-12-7-13-23-46)24-14-5-9-19-44-27-29-50(30-28-44)59-36-34-57(41-59)32-18-17-31-56-33-35-58(40-56)49-25-15-8-16-26-49;;;/h7-8,10-13,15-16,19,21-23,26-27,29-32,36-46H,5-6,9,14,17-18,20,25,34-35H2,1-4H3;7-8,10-11,13-16,20,23,25-29,33-42H,5-6,9,12,17-19,22,31-32H2,1-4H3;6-8,10-13,15-16,20-22,25,27-29,33-43H,5,9,14,17-19,24,31-32H2,1-4H3;;;/q3*-5;;; |
| InChIKey | UBJKUHCIQOEPJM-UHFFFAOYSA-N |
| XLogP | 41.05 |
| TPSA | 118.62 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 55 |
| Heavy Atoms | 193 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3079.04 |
| LogP ≤ 5 | 41.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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